2-[(6S)-6-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-6-methyl-2-oxo-5-propan-2-yl-1H-pyrimidin-3-yl]cyclopentane-1-carboxylic acid

C26H37ClN2O3 — CID 121465672

About 2-[(6S)-6-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-6-methyl-2-oxo-5-propan-2-yl-1H-pyrimidin-3-yl]cyclopentane-1-carboxylic acid

2-[(6S)-6-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-6-methyl-2-oxo-5-propan-2-yl-1H-pyrimidin-3-yl]cyclopentane-1-carboxylic acid (PubChem CID 121465672) has the molecular formula C26H37ClN2O3 and a molecular weight of 461.05 g/mol. Its IUPAC name is 2-[(6S)-6-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-6-methyl-2-oxo-5-propan-2-yl-1H-pyrimidin-3-yl]cyclopentane-1-carboxylic acid.

Molecular Properties

• Compound Name: 2-[(6S)-6-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-6-methyl-2-oxo-5-propan-2-yl-1H-pyrimidin-3-yl]cyclopentane-1-carboxylic acid
• PubChem CID: 121465672
• Molecular Formula: C26H37ClN2O3
• Molecular Weight: 461.05 g/mol
• Exact Mass: 460.25
• IUPAC Name: 2-[(6S)-6-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-6-methyl-2-oxo-5-propan-2-yl-1H-pyrimidin-3-yl]cyclopentane-1-carboxylic acid
• SMILES: CC(C)C1=CN(C2CCCC2C(=O)O)C(=O)N[C@@]1(C)c1ccc(CCC(C)(C)C)c(Cl)c1
• InChI: InChI=1S/C26H37ClN2O3/c1-16(2)20-15-29(22-9-7-8-19(22)23(30)31)24(32)28-26(20,6)18-11-10-17(21(27)14-18)12-13-25(3,4)5/h10-11,14-16,19,22H,7-9,12-13H2,1-6H3,(H,28,32)(H,30,31)/t19?,22?,26-/m0/s1
• InChIKey: YVTNFABAWBTLMT-ZWNWOPDOSA-N
• XLogP: 6.35
• TPSA: 69.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	461.05
LogP ≤ 5	6.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 2-[(6S)-6-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-6-methyl-2-oxo-5-propan-2-yl-1H-pyrimidin-3-yl]cyclopentane-1-carboxylic acid?

The IUPAC name of 2-[(6S)-6-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-6-methyl-2-oxo-5-propan-2-yl-1H-pyrimidin-3-yl]cyclopentane-1-carboxylic acid (CID 121465672) is 2-[(6S)-6-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-6-methyl-2-oxo-5-propan-2-yl-1H-pyrimidin-3-yl]cyclopentane-1-carboxylic acid.

What is the SMILES notation for 2-[(6S)-6-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-6-methyl-2-oxo-5-propan-2-yl-1H-pyrimidin-3-yl]cyclopentane-1-carboxylic acid?

The canonical SMILES for 2-[(6S)-6-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-6-methyl-2-oxo-5-propan-2-yl-1H-pyrimidin-3-yl]cyclopentane-1-carboxylic acid is CC(C)C1=CN(C2CCCC2C(=O)O)C(=O)N[C@@]1(C)c1ccc(CCC(C)(C)C)c(Cl)c1.

What is the InChIKey of 2-[(6S)-6-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-6-methyl-2-oxo-5-propan-2-yl-1H-pyrimidin-3-yl]cyclopentane-1-carboxylic acid?

The InChIKey is YVTNFABAWBTLMT-ZWNWOPDOSA-N. The full InChI is InChI=1S/C26H37ClN2O3/c1-16(2)20-15-29(22-9-7-8-19(22)23(30)31)24(32)28-26(20,6)18-11-10-17(21(27)14-18)12-13-25(3,4)5/h10-11,14-16,19,22H,7-9,12-13H2,1-6H3,(H,28,32)(H,30,31)/t19?,22?,26-/m0/s1.

What are the key properties of 2-[(6S)-6-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-6-methyl-2-oxo-5-propan-2-yl-1H-pyrimidin-3-yl]cyclopentane-1-carboxylic acid?

2-[(6S)-6-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-6-methyl-2-oxo-5-propan-2-yl-1H-pyrimidin-3-yl]cyclopentane-1-carboxylic acid has a molecular weight of 461.05 g/mol, XLogP of 6.35, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(6S)-6-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-6-methyl-2-oxo-5-propan-2-yl-1H-pyrimidin-3-yl]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 121465672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).